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- ChemComp-E6E: 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6E
NameName: 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one

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Chemical information

Composition
Formula: C34H35N5O4S / Number of atoms: 79 / Formula weight: 609.738 / Formal charge: 0
Others

6ft0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E6E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FT0
History
Create componentFeb 20, 2018
Initial releaseMar 20, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
OpenEye OEToolkits 2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37
OpenEye OEToolkits 2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@H]4[C@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6

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InChI

InChI 1.03InChI=1S/C34H35N5O4S/c1-41-28-10-6-3-7-23(28)20-43-30-19-22(11-12-29(30)42-2)31-25-8-4-5-9-26(25)34(40)39(37-31)24-13-16-38(17-14-24)33-32-27(15-18-44-32)35-21-36-33/h3-7,10-12,15,18-19,21,24-26H,8-9,13-14,16-17,20H2,1-2H3/t25-,26-/m1/s1

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InChIKey

InChI 1.03FPUMGIJNOYNQAE-CLJLJLNGSA-N

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PDB entries

Showing all 1 items

PDB-6ft0:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-425

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